pair-51 (K-Sn-2022-07-21)

Energy distribution

Convex hull (formation energy)

Stable structures

Convex hull (formation energy)

Composition	Formation energy (eV/atom)	Structure
0.0	0.0	K
0.4	-0.2976	icsd-73839-01-[Ni3S2]
0.5	-0.2978	icsd-262070-01-[AlLi(hP8)]
0.6667	-0.2859	icsd-610464-10-[PbClF/Cu2Sb]
0.8	-0.2274	icsd-167735-10-[Ru2B3]
1.0	0.0	Sn

The convex hull and stable structures are obtained by performing local structure optimizations only from structure prototypes used for estimating the MLP. Therefore, they are often inconsistent with experimental structures and/or theoretical globally-stable structures. In addition, the prototype is used as the structure legend in the figure. Therefore, the structure type of the converged structure is sometimes different from that shown in the legend even if the potential energy surface predicted by MLP is almost the same as the true one.

Equation of state for each structure

Prototype structure energy

Phonon density of states

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype	MLP (eV/atom)	DFT (eV/atom)
icsd-58745-01-[Fe6Ge6Mg]	-2.95307	-2.95896
icsd-97006-10-[InMg2]	-2.90569	-2.90872
icsd-107998-10-[MoNi4]	-2.81134	-2.81479
icsd-167735-10-[Ru2B3]	-2.79463	-2.79475
icsd-150584-10-[Fe13Ge3]	-2.76674	-2.76415
icsd-105521-10-[Al5W]	-2.76634	-2.76719
icsd-104506-01-[Ni3Sn]	-2.73604	-2.73767
icsd-260285-01-[UCl3]	-2.73603	-2.7377
icsd-42773-10-[IrGe4]	-2.71948	-2.7088
icsd-649037-01-[Ni3Ti]	-2.65897	-2.67902
icsd-648748-10-[Pd4Se]	-2.65071	-2.65068
icsd-610464-10-[PbClF/Cu2Sb]	-2.63154	-2.63654
icsd-643301-01-[Au3Cd]	-2.61847	-2.61169
icsd-416747-01-[Al3Zr]	-2.61847	-2.61169
icsd-640726-10-[CuSmP2]	-2.61846	-2.61169
icsd-181127-10-[Auricupride-AuCu3]	-2.61619	-2.61645
icsd-99787-10-[Fe3Pt]	-2.61619	-2.61645
icsd-648572-01-[CuInPt2]	-2.61619	-2.61645
icsd-609153-01-[AlPt3]	-2.61619	-2.61609
icsd-69199-01-[U3Si]	-2.61619	-2.6161
icsd-625334-01-[Laves(2H)-MgZn2]	-2.61369	-2.61387
icsd-420250-01-[LiPd2Tl]	-2.60833	-2.6082
icsd-105191-01-[Al3Ti]	-2.60833	-2.6082
icsd-246555-10-[Co2Nd]	-2.60224	-2.60484
icsd-58471-01-[CuZr2]	-2.55731	-2.55793
icsd-652553-10-[AlCr2-MoSi2]	-2.55721	-2.55792
icsd-58607-10-[Au2Ti]	-2.55717	-2.55792
icsd-188260-10-[Heusler-AlCu2Mn]	-2.55561	-2.55864
icsd-189695-01-[CuHg2Ti]	-2.55561	-2.55864
icsd-611176-01-[Fe2P]	-2.55153	-2.56669
icsd-155842-10-[Co5Fe11]	-2.52163	-2.49998
icsd-409859-10-[La2Sb]	-2.51932	-2.52056
icsd-239-10-[Cu3Se2]	-2.4881	-2.48926
icsd-59586-01-[Pd5Th3]	-2.48151	-2.47979
icsd-635642-01-[Hg5Mn2]	-2.48027	-2.49135
icsd-655706-10-[Cu2Te(HT)]	-2.46716	-2.47083
icsd-106786-10-[Hg2Pt]	-2.45477	-2.45168
icsd-5258-01-[FeSi2]	-2.44074	-2.44076
icsd-105726-01-[Pd5Ti3]	-2.42145	-2.42065
icsd-16504-01-[CrSi2]	-2.41494	-2.41414
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.4088	-2.40652
icsd-69557-10-[CdI2(hP9)]	-2.34905	-2.34857
icsd-629380-10-[Al3Os2]	-2.34341	-2.34278
icsd-103995-01-[Ga3Ti2]	-2.30975	-2.31196
icsd-629406-10-[Cu4Ti3]	-2.30807	-2.30395
icsd-659829-01-[Al2Li3]	-2.30474	-2.27765
icsd-105948-01-[InNi2]	-2.2998	-2.30099
icsd-161133-10-[Fe2Si(HT)]	-2.2998	-2.30099
icsd-73839-10-[Ni3S2]	-2.25745	-2.26004
icsd-635208-10-[CoGa3]	-2.24666	-2.24975
icsd-30446-01-[Fe2B]	-2.21361	-2.21302
icsd-639879-10-[In5In4]	-2.20581	-2.20698
icsd-16606-01-[Nb3Te4]	-2.20175	-2.17664
icsd-102712-01-[CoU]	-2.16308	-2.1626
icsd-262070-01-[AlLi(hP8)]	-2.15949	-2.15761
icsd-55492-01-[BaPt]	-2.13263	-2.13425
icsd-424636-10-[MnGa4]	-2.10616	-2.10697
icsd-108762-10-[Hg4Pt]	-2.10616	-2.10697
icsd-639148-10-[NiHg4]	-2.10616	-2.10697
icsd-103775-01-[NaTl]	-2.09992	-2.09994
icsd-240119-01-[AlLi]	-2.09992	-2.10013
icsd-611457-01-[NbAs]	-2.0999	-2.09895
icsd-105636-01-[PbU]	-2.09989	-2.09895
icsd-618295-01-[MoC1-x]	-2.07139	-2.07112
icsd-42428-01-[Fe3Pt]	-2.05612	-2.05837
icsd-108707-01-[HgMn]	-2.05612	-2.0569
icsd-59508-01-[AuCu]	-2.05612	-2.0569
icsd-633467-01-[FeSe(tP2)]	-2.05612	-2.0569
icsd-106325-01-[BiIn]	-2.05609	-2.05643
icsd-639227-10-[Si2U3]	-2.02288	-2.02268
icsd-639879-01-[In5In4]	-1.98211	-1.98187
icsd-16606-10-[Nb3Te4]	-1.97792	-1.94317
icsd-100654-01-[BiSe]	-1.95977	-1.96278
icsd-650527-01-[CsCl]	-1.95258	-1.94895
icsd-52294-01-[GeTe(supercell)]	-1.95038	-1.94842
icsd-659806-01-[GeTe(subcell)]	-1.95038	-1.94842
icsd-639037-01-[HgIn]	-1.95038	-1.94842
icsd-169457-10-[ZrH2]	-1.94912	-1.94883
icsd-248490-10-[Pt2Si]	-1.949	-1.94889
icsd-638227-10-[Fluorite-CaF2]	-1.94899	-1.94933
icsd-611618-01-[TiAs]	-1.94886	-1.94767
icsd-618702-01-[ScTe]	-1.94886	-1.94767
icsd-626692-01-[Nickeline-NiAs]	-1.94751	-1.94697
icsd-168897-01-[LaI]	-1.94751	-1.94697
icsd-644708-01-[WC]	-1.9421	-1.94249
icsd-659856-01-[LiPt]	-1.9421	-1.94249
icsd-185626-10-[Al3Ni2]	-1.92841	-1.93096
icsd-629406-01-[Cu4Ti3]	-1.92302	-1.91675
icsd-635060-01-[Fersilicite-FeSi]	-1.89425	-1.89004
icsd-639227-01-[Si2U3]	-1.88993	-1.8884
icsd-103995-10-[Ga3Ti2]	-1.87664	-1.88364
icsd-239-01-[Cu3Se2]	-1.87639	-1.87625
icsd-659829-10-[Al2Li3]	-1.87169	-1.87173
icsd-185626-01-[Al3Ni2]	-1.82673	-1.83396
icsd-629380-01-[Al3Os2]	-1.82611	-1.82441
icsd-59586-10-[Pd5Th3]	-1.77662	-1.78436
icsd-105726-10-[Pd5Ti3]	-1.75764	-1.76265
icsd-73839-01-[Ni3S2]	-1.71181	-1.72027
icsd-30446-10-[Fe2B]	-1.71127	-1.71225
icsd-409859-01-[La2Sb]	-1.66352	-1.66185
icsd-106786-01-[Hg2Pt]	-1.65217	-1.65074
icsd-58607-01-[Au2Ti]	-1.65101	-1.64781
icsd-58471-10-[CuZr2]	-1.65069	-1.64792
icsd-611176-10-[Fe2P]	-1.64823	-1.66489
icsd-5258-10-[FeSi2]	-1.63075	-1.62936
icsd-16504-10-[CrSi2]	-1.62042	-1.61342
icsd-161133-01-[Fe2Si(HT)]	-1.59558	-1.59833
icsd-105948-10-[InNi2]	-1.59558	-1.59833
icsd-635208-01-[CoGa3]	-1.58357	-1.52932
icsd-655706-01-[Cu2Te(HT)]	-1.56447	-1.56445
icsd-635642-10-[Hg5Mn2]	-1.56179	-1.54987
icsd-610464-01-[PbClF/Cu2Sb]	-1.55823	-1.56468
icsd-155842-01-[Co5Fe11]	-1.54631	-1.56928
icsd-42472-01-[CoO]	-1.53926	-1.54388
icsd-181788-01-[NaCl]	-1.53925	-1.54389
icsd-69557-01-[CdI2(hP9)]	-1.5123	-1.51007
icsd-161109-01-[CoSn]	-1.50751	-1.50795
icsd-248490-01-[Pt2Si]	-1.49895	-1.50189
icsd-638227-01-[Fluorite-CaF2]	-1.49895	-1.5019
icsd-169457-01-[ZrH2]	-1.49892	-1.50188
icsd-105191-10-[Al3Ti]	-1.48299	-1.4825
icsd-420250-10-[LiPd2Tl]	-1.48298	-1.4825
icsd-189695-10-[CuHg2Ti]	-1.47593	-1.47849
icsd-188260-01-[Heusler-AlCu2Mn]	-1.47593	-1.47849
icsd-104506-10-[Ni3Sn]	-1.4585	-1.45649
icsd-260285-10-[UCl3]	-1.45849	-1.45649
icsd-416747-10-[Al3Zr]	-1.45688	-1.45101
icsd-640726-01-[CuSmP2]	-1.45682	-1.45102
icsd-643301-10-[Au3Cd]	-1.45665	-1.45106
icsd-649037-10-[Ni3Ti]	-1.44689	-1.44224
icsd-69199-10-[U3Si]	-1.41678	-1.42114
icsd-99787-01-[Fe3Pt]	-1.41665	-1.42122
icsd-181127-01-[Auricupride-AuCu3]	-1.41664	-1.42122
icsd-609153-10-[AlPt3]	-1.41663	-1.42125
icsd-648572-10-[CuInPt2]	-1.41663	-1.42122
icsd-625334-10-[Laves(2H)-MgZn2]	-1.39653	-1.39658
icsd-648748-01-[Pd4Se]	-1.39541	-1.40105
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.37029	-1.37405
icsd-246555-01-[Co2Nd]	-1.36998	-1.37087
icsd-107998-01-[MoNi4]	-1.36673	-1.37171
icsd-639148-01-[NiHg4]	-1.36357	-1.36266
icsd-108762-01-[Hg4Pt]	-1.36357	-1.36266
icsd-424636-01-[MnGa4]	-1.36357	-1.36266
icsd-42773-01-[IrGe4]	-1.33647	-1.37222
icsd-150584-01-[Fe13Ge3]	-1.31068	-1.31547
icsd-167735-01-[Ru2B3]	-1.2476	-1.25043
icsd-105521-01-[Al5W]	-1.23247	-1.23378
icsd-97006-01-[InMg2]	-1.13992	-1.13941
icsd-58745-10-[Fe6Ge6Mg]	-0.90178	-0.89872

Lattice parameters (CoU(Ba)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.752	8.223	8.223	8.223	90.0	90.0	90.0
DFT	34.642	8.214	8.214	8.214	90.0	90.0	90.0

Elastic constants (CoU(Ba)(x=0.50))

1	2	3	4	5	6
33.5	11.7	11.7	0.0	0.0	0.0
11.7	33.5	11.7	0.0	0.0	0.0
11.7	11.7	33.5	0.0	0.0	0.0
0.0	0.0	0.0	4.0	0.0	0.0
0.0	0.0	0.0	0.0	4.0	0.0
0.0	0.0	0.0	0.0	0.0	4.0

Lattice parameters (InNi2(B82)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.55	5.14	5.14	6.438	90.0	90.0	120.0
DFT	43.238	6.298	6.298	7.553	90.0	90.0	120.0

Elastic constants (InNi2(B82)(x=0.33))

1	2	3	4	5	6
358.8	98.1	49.8	0.0	0.0	0.0
98.1	358.8	49.8	0.0	0.0	0.0
49.8	49.8	368.7	0.0	0.0	0.0
0.0	0.0	0.0	86.0	0.0	0.0
0.0	0.0	0.0	0.0	86.0	0.0
0.0	0.0	0.0	0.0	0.0	130.4

Lattice parameters (WC(Bh)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.802	3.716	3.716	6.321	90.0	90.0	119.99
DFT	34.976	3.648	3.648	6.069	90.0	90.0	120.0

Elastic constants (WC(Bh)(x=0.50))

1	2	3	4	5	6
16.8	16.6	-2.6	0.0	0.0	0.0
16.6	16.9	-2.6	0.0	0.0	0.0
-2.6	-2.6	19.1	0.0	0.0	0.0
0.0	0.0	0.0	11.4	0.0	0.0
0.0	0.0	0.0	0.0	11.4	0.0
0.0	0.0	0.0	0.0	0.0	0.1

Lattice parameters (Al3Ti(D022)(x=0.75))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.812	4.948	4.948	9.742	90.0	90.0	90.0
DFT	29.922	4.896	4.896	9.987	90.0	90.0	90.0

Elastic constants (Al3Ti(D022)(x=0.75))

1	2	3	4	5	6
83.3	52.7	37.4	0.0	0.0	0.0
52.7	83.3	37.4	0.0	0.0	0.0
37.4	37.4	57.7	0.0	0.0	0.0
0.0	0.0	0.0	4.1	0.0	0.0
0.0	0.0	0.0	0.0	4.1	0.0
0.0	0.0	0.0	0.0	0.0	14.0

Lattice parameters (CsCl(B2)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.833	4.154	4.154	4.154	90.0	90.0	90.0
DFT	35.984	4.16	4.16	4.16	90.0	90.0	90.0

Elastic constants (CsCl(B2)(x=0.50))

1	2	3	4	5	6
12.5	16.9	16.9	0.0	0.0	0.0
16.9	12.5	16.9	0.0	0.0	0.0
16.9	16.9	12.5	0.0	0.0	0.0
0.0	0.0	0.0	19.2	0.0	0.0
0.0	0.0	0.0	0.0	19.2	0.0
0.0	0.0	0.0	0.0	0.0	19.2

Lattice parameters (AuCu3(L12)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	51.362	5.901	5.901	5.901	90.0	90.0	90.0
DFT	45.84	5.681	5.681	5.681	90.0	90.0	90.0

Elastic constants (AuCu3(L12)(x=0.25))

1	2	3	4	5	6
14.4	9.7	9.7	0.0	0.0	0.0
9.7	14.4	9.7	0.0	0.0	0.0
9.7	9.7	14.4	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Lattice parameters (Cu2Sb(C38)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.148	4.814	4.814	9.62	90.0	90.0	90.0
DFT	46.183	5.131	5.131	10.527	90.0	90.0	90.0

Elastic constants (Cu2Sb(C38)(x=0.33))

1	2	3	4	5	6
61.3	27.4	17.2	0.0	0.0	0.0
27.4	61.3	17.2	0.0	0.0	0.0
17.2	17.2	32.9	0.0	0.0	0.0
0.0	0.0	0.0	19.2	0.0	0.0
0.0	0.0	0.0	0.0	19.2	0.0
0.0	0.0	0.0	0.0	0.0	29.1

Lattice parameters (Al3Zr(D023)(x=0.75))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.797	4.914	4.914	19.747	90.0	90.0	90.0
DFT	29.925	4.899	4.899	19.948	90.0	90.0	90.0

Elastic constants (Al3Zr(D023)(x=0.75))

1	2	3	4	5	6
82.2	57.6	43.8	0.0	0.0	0.0
57.6	82.2	43.8	0.0	0.0	0.0
43.8	43.8	71.1	0.0	0.0	0.0
0.0	0.0	0.0	11.9	0.0	0.0
0.0	0.0	0.0	0.0	11.8	0.0
0.0	0.0	0.0	0.0	0.0	20.2

Lattice parameters (FeSi(B20)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.273	6.681	6.681	6.681	90.0	90.0	90.0
DFT	37.889	6.717	6.717	6.717	90.0	90.0	90.0

Elastic constants (FeSi(B20)(x=0.50))

1	2	3	4	5	6
-156281.8	71160.6	-3309.8	0.0	0.0	0.0
71160.6	-156285.4	-4226.5	0.0	0.0	0.0
-3309.8	-4226.5	-245094.9	366.2	64523.7	-367.9
0.0	0.0	366.2	-90674.9	-8500.1	-14020.9
0.0	0.0	64523.7	-8500.1	-90675.4	0.0
0.0	0.0	-367.9	-14020.9	0.0	-90674.8

Lattice parameters (Si2U3(D5a)(x=0.40))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.565	8.955	8.955	5.183	90.0	90.0	90.0
DFT	42.581	9.906	9.906	4.339	90.0	90.0	90.0

Elastic constants (Si2U3(D5a)(x=0.40))

1	2	3	4	5	6
16.7	2.4	2.0	0.0	0.0	0.0
2.4	16.7	2.0	0.0	0.0	0.0
2.0	2.0	34.6	0.0	0.0	0.0
0.0	0.0	0.0	13.0	0.0	0.0
0.0	0.0	0.0	0.0	13.0	0.0
0.0	0.0	0.0	0.0	0.0	8.9

Lattice parameters (Ni3Sn(D019)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	58.312	8.927	8.927	6.759	90.0	90.0	120.0
DFT	46.621	8.15	8.15	6.484	90.0	90.0	120.0

Elastic constants (Ni3Sn(D019)(x=0.25))

1	2	3	4	5	6
10.7	6.8	5.5	0.0	0.0	0.0
6.8	10.7	5.5	0.0	0.0	0.0
5.5	5.5	16.1	0.0	0.0	0.0
0.0	0.0	0.0	5.4	0.0	0.0
0.0	0.0	0.0	0.0	5.4	0.0
0.0	0.0	0.0	0.0	0.0	2.0

Lattice parameters (Fe2P(C22)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.964	4.725	16.853	8.13	90.0	90.0	90.0
DFT	39.58	4.734	17.759	8.474	90.0	90.0	90.0

Elastic constants (Fe2P(C22)(x=0.67))

1	2	3	4	5	6
64.9	18.3	21.0	0.0	0.0	0.0
18.3	47.2	23.0	0.0	0.0	0.0
21.0	23.0	56.4	0.0	0.0	0.0
0.0	0.0	0.0	9.7	0.0	0.0
0.0	0.0	0.0	0.0	7.5	0.0
0.0	0.0	0.0	0.0	0.0	10.6

Lattice parameters (Cu2Sb(C38)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.435	4.81	4.81	8.151	90.0	90.0	90.0
DFT	36.928	5.198	5.198	8.199	90.0	90.0	90.0

Elastic constants (Cu2Sb(C38)(x=0.67))

1	2	3	4	5	6
80.0	22.0	21.3	0.0	0.0	0.0
22.0	80.0	21.3	0.0	0.0	0.0
21.3	21.3	110.2	0.0	0.0	0.0
0.0	0.0	0.0	7.6	0.0	0.0
0.0	0.0	0.0	0.0	7.6	0.0
0.0	0.0	0.0	0.0	0.0	20.7

Lattice parameters (Ni3Sn(D019)(x=0.75))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.101	7.555	7.555	5.24	90.0	90.0	114.21
DFT	34.224	7.53	7.53	5.575	90.0	90.0	120.0

Elastic constants (Ni3Sn(D019)(x=0.75))

1	2	3	4	5	6
26.5	19.8	14.4	0.0	0.0	-3.2
19.8	26.1	17.4	0.0	0.0	2.7
14.4	17.4	43.7	0.0	0.0	3.3
0.0	0.0	0.0	13.0	0.3	0.0
0.0	0.0	0.0	0.3	12.8	0.0
-3.2	2.7	3.3	0.0	0.0	8.4

Lattice parameters (Ni3Ti(D024)(x=0.75))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.62	7.227	7.227	10.833	90.0	90.0	120.0
DFT	31.191	7.222	7.222	11.048	90.0	90.0	120.0

Elastic constants (Ni3Ti(D024)(x=0.75))

1	2	3	4	5	6
56.8	40.3	34.1	0.0	0.0	0.0
40.3	56.8	34.1	0.0	0.0	0.0
34.1	34.1	64.2	0.0	0.0	0.0
0.0	0.0	0.0	17.5	0.0	0.0
0.0	0.0	0.0	0.0	17.5	0.0
0.0	0.0	0.0	0.0	0.0	8.2

Lattice parameters (Fe2P(C22)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	44.147	10.316	10.316	4.311	90.0	90.0	120.0
DFT	40.747	10.737	10.737	3.673	90.0	90.0	120.0

Elastic constants (Fe2P(C22)(x=0.33))

1	2	3	4	5	6
23.4	9.9	9.2	0.0	0.0	0.0
9.9	23.4	9.2	0.0	0.0	0.0
9.2	9.2	15.6	0.0	0.0	0.0
0.0	0.0	0.0	7.8	0.0	0.0
0.0	0.0	0.0	0.0	7.8	0.0
0.0	0.0	0.0	0.0	0.0	6.7

Lattice parameters (MoNi4(D1a)(x=0.80))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.996	9.314	9.314	3.457	90.0	90.0	90.0
DFT	32.714	8.935	8.935	4.098	90.0	90.0	90.0

Elastic constants (MoNi4(D1a)(x=0.80))

1	2	3	4	5	6
41.6	20.2	39.9	0.0	0.0	2.9
20.2	41.6	39.9	0.0	0.0	-2.9
39.9	39.9	71.6	0.0	0.0	0.0
0.0	0.0	0.0	10.6	0.0	0.0
0.0	0.0	0.0	0.0	10.6	0.0
2.9	-2.9	0.0	0.0	0.0	10.7

Lattice parameters (MgZn2(C14)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	46.341	9.161	7.556	8.251	90.0	90.0	76.81
DFT	41.775	6.879	6.879	12.232	90.0	90.0	120.0

Elastic constants (MgZn2(C14)(x=0.33))

1	2	3	4	5	6
18.7	10.6	6.4	0.0	0.0	-1.5
10.6	16.5	16.0	0.0	0.0	-2.1
6.4	16.0	43.4	0.0	0.0	1.7
0.0	0.0	0.0	11.1	1.7	0.0
0.0	0.0	0.0	1.7	4.3	0.0
-1.5	-2.1	1.7	0.0	0.0	7.6

Lattice parameters (CrSi2(C40)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.765	6.963	6.963	8.094	90.0	90.0	120.0
DFT	40.923	7.193	7.193	8.219	90.0	90.0	120.0

Elastic constants (CrSi2(C40)(x=0.67))

1	2	3	4	5	6
15.7	20.8	19.3	1.5	-2.5	-0.5
20.8	22.2	15.0	-3.5	-0.3	-1.9
19.3	15.0	33.1	-1.2	-2.1	5.6
1.5	-3.5	-1.2	-119001.0	1.5	-1.8
-2.5	-0.3	-2.1	1.5	-103071.5	11005.7
-0.5	-1.9	5.6	-1.8	11005.7	-0.1

Lattice parameters (AlCu2Mn(L21)(x=0.75))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.763	7.896	7.896	7.896	90.0	90.0	90.0
DFT	30.557	7.878	7.878	7.878	90.0	90.0	90.0

Elastic constants (AlCu2Mn(L21)(x=0.75))

1	2	3	4	5	6
47.4	51.1	51.1	0.0	0.0	0.0
51.1	47.4	51.1	0.0	0.0	0.0
51.1	51.1	47.4	0.0	0.0	0.0
0.0	0.0	0.0	-37.3	0.0	0.0
0.0	0.0	0.0	0.0	-37.3	0.0
0.0	0.0	0.0	0.0	0.0	-37.3

Lattice parameters (InNi2(B82)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.492	6.85	4.838	6.675	90.0	90.0	110.68
DFT	31.777	5.656	5.656	6.882	90.0	90.0	120.0

Elastic constants (InNi2(B82)(x=0.67))

1	2	3	4	5	6
51.3	30.5	32.3	0.0	0.0	-2.7
30.5	61.1	41.7	0.0	0.0	-1.6
32.3	41.7	76.3	0.0	0.0	-4.1
0.0	0.0	0.0	18.9	-3.1	0.0
0.0	0.0	0.0	-3.1	11.8	0.0
-2.7	-1.6	-4.1	0.0	0.0	13.0

Lattice parameters (AuCu3(L12)(x=0.75))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.751	4.919	4.919	4.919	90.0	90.0	90.0
DFT	29.723	4.917	4.917	4.917	90.0	90.0	90.0

Elastic constants (AuCu3(L12)(x=0.75))

1	2	3	4	5	6
72.8	44.2	44.2	0.0	0.0	0.0
44.2	72.8	44.2	0.0	0.0	0.0
44.2	44.2	72.8	0.0	0.0	0.0
0.0	0.0	0.0	21.2	0.0	0.0
0.0	0.0	0.0	0.0	21.2	0.0
0.0	0.0	0.0	0.0	0.0	21.2

Lattice parameters (NiAs(B81)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.075	3.324	3.324	10.89	90.0	90.0	90.0
DFT	34.742	3.638	3.638	12.123	90.0	90.0	120.0

Elastic constants (NiAs(B81)(x=0.50))

1	2	3	4	5	6
40.6	17.7	10.0	0.0	0.0	0.0
17.7	40.6	10.0	0.0	0.0	0.0
10.0	10.0	30.8	0.0	0.0	0.0
0.0	0.0	0.0	20.5	0.0	0.0
0.0	0.0	0.0	0.0	20.5	0.0
0.0	0.0	0.0	0.0	0.0	12.6

Lattice parameters (Al3Ti(D022)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	44.424	5.769	5.769	10.678	90.0	90.0	90.0
DFT	44.423	5.844	5.844	10.407	90.0	90.0	90.0

Elastic constants (Al3Ti(D022)(x=0.25))

1	2	3	4	5	6
8.5	4.1	1.8	0.0	0.0	0.0
4.1	8.5	1.8	0.0	0.0	0.0
1.8	1.8	29.3	0.0	0.0	0.0
0.0	0.0	0.0	8.1	0.0	0.0
0.0	0.0	0.0	0.0	8.1	0.0
0.0	0.0	0.0	0.0	0.0	5.4

Lattice parameters (Si2U3(D5a)(x=0.60))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.289	7.907	12.173	3.874	90.0	90.0	90.0
DFT	36.807	10.756	10.756	3.182	90.0	90.0	90.0

Elastic constants (Si2U3(D5a)(x=0.60))

1	2	3	4	5	6
53.7	35.2	35.3	0.0	0.0	0.0
35.2	59.8	39.0	0.0	0.0	0.0
35.3	39.0	48.0	0.0	0.0	0.0
0.0	0.0	0.0	19.9	0.0	0.0
0.0	0.0	0.0	0.0	15.8	0.0
0.0	0.0	0.0	0.0	0.0	14.6

Lattice parameters (MgZn2(C14)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.604	6.495	6.495	10.709	90.0	90.0	120.0
DFT	32.466	6.52	6.52	10.584	90.0	90.0	120.0

Elastic constants (MgZn2(C14)(x=0.67))

1	2	3	4	5	6
74.5	43.5	42.0	0.0	0.0	0.0
43.5	74.5	42.0	0.0	0.0	0.0
42.0	42.0	67.1	0.0	0.0	0.0
0.0	0.0	0.0	12.8	0.0	0.0
0.0	0.0	0.0	0.0	12.8	0.0
0.0	0.0	0.0	0.0	0.0	15.5

Lattice parameters (CrSi2(C40)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.24	6.47	6.47	9.492	90.0	90.0	120.0
DFT	42.168	6.641	6.641	9.935	90.0	90.0	120.0

Elastic constants (CrSi2(C40)(x=0.33))

1	2	3	4	5	6
35.9	22.0	11.1	0.0	0.0	0.0
22.0	35.9	11.1	0.0	0.0	0.0
11.1	11.1	24.8	0.0	0.0	0.0
0.0	0.0	0.0	-1.9	0.0	0.0
0.0	0.0	0.0	0.0	-1.9	0.0
0.0	0.0	0.0	0.0	0.0	7.0

Lattice parameters (NaTl(B32)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.126	8.173	8.173	8.173	90.0	90.0	90.0
DFT	35.106	8.251	8.251	8.251	90.0	90.0	90.0

Elastic constants (NaTl(B32)(x=0.50))

1	2	3	4	5	6
20.0	16.1	16.1	0.0	0.0	0.0
16.1	20.0	16.1	0.0	0.0	0.0
16.1	16.1	20.0	0.0	0.0	0.0
0.0	0.0	0.0	-0.7	0.0	0.0
0.0	0.0	0.0	0.0	-0.7	0.0
0.0	0.0	0.0	0.0	0.0	-0.7

Lattice parameters (Ni3Ti(D024)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	54.102	8.495	8.388	13.94	90.0	90.0	119.37
DFT	46.177	8.104	8.104	12.991	90.0	90.0	120.0

Elastic constants (Ni3Ti(D024)(x=0.25))

1	2	3	4	5	6
9.0	5.2	7.0	0.0	0.0	1.3
5.2	8.8	6.0	0.0	0.0	-0.2
7.0	6.0	15.7	0.0	0.0	0.4
0.0	0.0	0.0	3.6	0.4	0.0
0.0	0.0	0.0	0.4	3.5	0.0
1.3	-0.2	0.4	0.0	0.0	1.7

Lattice parameters (Al3Zr(D023)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.344	5.904	5.904	21.73	90.0	90.0	90.0
DFT	45.154	5.693	5.693	22.294	90.0	90.0	90.0

Elastic constants (Al3Zr(D023)(x=0.25))

1	2	3	4	5	6
11.8	7.6	5.7	0.0	0.0	0.0
7.6	11.8	5.7	0.0	0.0	0.0
5.7	5.7	20.3	0.0	0.0	0.0
0.0	0.0	0.0	5.0	0.0	0.0
0.0	0.0	0.0	0.0	5.0	0.0
0.0	0.0	0.0	0.0	0.0	2.5

Lattice parameters (AuCu(L10)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.059	3.436	3.436	6.108	90.0	90.0	90.0
DFT	33.612	3.409	3.409	5.784	90.0	90.0	90.0

Elastic constants (AuCu(L10)(x=0.50))

1	2	3	4	5	6
47.9	21.5	10.6	0.0	0.0	0.0
21.5	47.9	10.6	0.0	0.0	0.0
10.6	10.6	52.5	0.0	0.0	0.0
0.0	0.0	0.0	19.7	0.0	0.0
0.0	0.0	0.0	0.0	19.7	0.0
0.0	0.0	0.0	0.0	0.0	13.8

Lattice parameters (AlCu2Mn(L21)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.688	8.737	8.737	8.737	90.0	90.0	90.0
DFT	44.22	8.911	8.911	8.911	90.0	90.0	90.0

Elastic constants (AlCu2Mn(L21)(x=0.25))

1	2	3	4	5	6
48.2	31.5	31.5	0.0	0.0	0.0
31.5	48.2	31.5	0.0	0.0	0.0
31.5	31.5	48.2	0.0	0.0	0.0
0.0	0.0	0.0	24.1	0.0	0.0
0.0	0.0	0.0	0.0	24.1	0.0
0.0	0.0	0.0	0.0	0.0	24.1

Excluded structures (failed due to an error)

• MoNi4(D1a)(x=0.20)